MassBank Record: MSBNK-Nihon_Univ-NU000034
ACCESSION: MSBNK-Nihon_Univ-NU000034
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester; EI-B; MS
DATE: 2016.01.19 (Created 2008.09.08, modified 2011.05.06)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University. Koichi Metori, Chemical Analytical Center, College of Pharmacy, Nihon Univercity.
LICENSE: CC BY-NC-SA
PUBLICATION: Iida, T., Chang, F. C., Matsumoto, T., and Tamura, T. 1982. High Resolution Mass Spectra of Mono-, Di- and Trihydroxy Stereoisomers of Bile Acids. Biomed. Mass Spectrom. 9: 473-476. doi:10.1002/bms.1200091104
COMMENT: Mass spectral data were collected from the publications cited in LipidBank
COMMENT: [Analytical] Sample was directly injected
CH$NAME: 3alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid Methyl ester
CH$NAME: Lagodeoxycholic Acid Methyl ester
CH$NAME: Isodeoxycholic Acid Methyl ester
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C25H42O4
CH$EXACT_MASS: 406.30831
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)OC)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22-,24+,25-/m1/s1
CH$LINK: CHEMSPIDER
10295392
CH$LINK: LIPIDBANK
BBA0041
CH$LINK: INCHIKEY
ZHUOOEGSSFNTNP-QFSGMOSZSA-N
AC$INSTRUMENT: JEOL GCmate
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 200 C
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0ab9-4972000000-babe2194b0b3a311d67c
PK$NUM_PEAK: 318
PK$PEAK: m/z int. rel.int.
51.0 0.4 4
53.0 5.0 50
54.1 1.7 17
55.1 40.5 405
56.1 3.4 34
57.1 7.2 72
58.1 1.5 15
59.0 6.1 61
60.1 0.6 6
65.1 2.2 22
66.1 1.3 13
67.1 26.8 268
68.1 4.7 47
69.1 17.6 176
70.1 2.2 22
71.1 4.7 47
72.1 0.7 7
73.1 8.6 86
74.1 5.1 51
75.1 0.5 5
77.1 7.5 75
78.1 1.9 19
79.1 25.8 258
80.1 5.9 59
81.1 58.6 585
82.1 7.9 79
83.1 19.0 190
84.1 8.1 81
85.1 4.5 45
86.1 0.7 7
87.1 3.4 34
88.1 0.8 8
91.1 22.3 223
92.1 5.3 53
93.1 37.4 374
94.1 14.7 147
95.1 39.5 395
96.1 6.0 60
97.1 9.0 90
98.1 3.1 31
99.1 3.8 38
100.1 1.0 10
101.1 1.6 16
102.1 0.4 4
103.0 1.2 12
104.1 1.5 15
105.1 31.8 318
106.1 11.0 110
106.6 0.3 3
107.1 41.5 415
107.6 0.3 3
108.1 14.6 146
109.1 31.0 310
110.1 6.0 60
111.1 7.3 73
112.1 2.4 24
113.1 1.9 19
113.6 0.3 3
114.1 1.1 11
115.1 13.4 134
116.1 2.5 25
117.1 6.5 65
118.1 5.7 57
119.1 23.3 233
120.1 12.0 120
120.6 0.5 5
121.1 41.8 418
121.6 0.4 4
122.1 12.6 126
123.1 14.0 140
124.1 5.6 56
125.1 3.8 38
126.1 0.9 9
127.1 2.0 20
127.6 0.6 6
128.1 1.9 19
129.1 3.7 37
130.1 1.9 19
131.1 13.7 137
132.1 4.9 49
133.1 20.3 203
134.1 7.8 78
134.6 0.3 3
135.1 18.7 187
136.1 5.2 52
137.1 7.3 73
138.1 2.0 20
139.1 2.4 24
140.1 0.8 8
141.1 4.1 41
142.1 1.7 17
143.1 6.2 62
144.1 2.7 27
145.1 20.8 208
146.1 6.7 67
147.1 33.7 337
148.1 9.0 90
148.6 0.4 4
149.1 16.8 168
150.1 3.6 36
151.1 3.6 36
151.6 0.3 3
152.1 1.1 11
153.1 1.9 19
154.1 31.2 312
155.1 6.7 67
156.1 1.7 17
157.1 7.4 74
157.6 0.4 4
158.1 3.2 32
159.1 19.5 195
160.1 6.7 67
161.1 24.9 249
162.1 7.7 77
163.1 11.4 114
164.1 2.8 28
165.1 5.7 57
166.1 1.1 11
167.1 1.2 12
168.1 5.3 53
169.1 2.5 25
170.1 0.9 9
171.1 7.0 70
172.1 2.7 27
173.1 13.8 138
174.1 5.2 52
175.1 11.0 110
176.1 2.9 29
177.1 4.4 44
178.1 1.8 18
179.1 1.8 18
180.1 0.6 6
181.1 1.2 12
182.1 0.7 7
183.1 1.5 15
184.1 0.7 7
185.1 6.6 66
186.1 2.4 24
187.1 15.8 158
188.1 4.1 41
189.1 6.9 69
190.1 2.2 22
191.1 5.2 52
192.2 1.7 17
193.1 2.7 27
194.1 3.1 31
195.1 21.6 216
196.1 4.3 43
197.1 2.3 23
198.1 0.8 8
199.1 10.2 102
200.1 5.6 56
201.2 17.6 176
202.2 6.3 63
203.2 13.1 131
204.2 2.8 28
205.1 1.9 19
206.1 0.8 8
207.1 1.9 19
208.1 23.6 236
209.1 10.2 102
210.1 1.6 16
211.1 2.1 21
212.1 0.9 9
213.1 15.9 159
214.2 6.8 68
215.2 13.5 135
216.2 9.2 92
217.2 9.1 91
218.2 3.6 36
219.2 2.8 28
220.2 1.0 10
221.1 2.4 24
222.2 0.9 9
223.1 0.9 9
224.1 0.4 4
225.2 1.3 13
226.2 0.8 8
227.2 7.1 71
228.2 6.9 69
229.2 10.5 105
230.2 3.8 38
231.2 24.3 243
232.2 7.2 72
233.2 6.0 60
234.2 2.5 25
235.2 1.3 13
236.2 0.5 5
237.2 0.7 7
239.2 1.2 12
240.2 0.6 6
241.2 4.0 40
242.2 2.5 25
243.2 3.1 31
244.2 1.4 14
245.2 2.9 29
246.2 4.2 42
247.2 3.8 38
248.2 1.5 15
249.2 11.5 115
250.2 3.2 32
251.2 1.6 16
252.1 0.6 6
253.2 5.4 54
254.2 5.5 55
255.1 99.9 998
256.2 39.2 392
257.2 6.1 61
258.2 1.3 13
259.2 2.0 20
260.2 4.2 42
261.2 2.9 29
262.2 1.9 19
263.2 2.9 29
264.2 1.2 12
265.2 1.0 10
266.2 0.4 4
267.2 0.7 7
268.2 0.4 4
269.2 1.1 11
270.2 1.7 17
271.2 12.5 125
272.2 21.6 216
273.1 100.0 999
274.2 43.5 435
275.2 7.4 74
276.2 1.9 19
277.1 1.8 18
278.2 0.9 9
279.2 0.9 9
280.2 0.3 3
281.2 1.2 12
282.2 0.5 5
283.2 6.6 66
284.2 2.1 21
285.2 1.2 12
286.2 0.5 5
287.2 1.0 10
288.2 1.3 13
289.2 2.0 20
290.2 0.9 9
291.2 4.7 47
292.2 1.2 12
293.2 0.5 5
295.2 1.1 11
296.2 0.6 6
297.3 2.1 21
298.3 0.7 7
299.2 1.3 13
300.2 0.8 8
301.2 2.5 25
302.3 1.2 12
303.2 0.9 9
304.2 0.3 3
305.2 0.6 6
306.2 0.4 4
309.2 0.8 8
310.3 0.6 6
311.2 0.5 5
312.2 0.3 3
313.2 1.8 18
314.2 1.6 16
315.3 3.1 31
316.2 3.6 36
317.3 1.6 16
318.2 0.7 7
319.2 0.5 5
321.2 0.7 7
323.2 1.4 14
324.2 0.4 4
325.2 0.4 4
327.2 1.0 10
328.3 1.6 16
329.2 2.0 20
330.2 0.9 9
331.3 1.6 16
332.3 0.7 7
333.2 0.8 8
334.2 0.6 6
337.3 0.6 6
338.3 0.7 7
339.3 1.8 18
340.3 0.5 5
341.3 3.2 32
342.2 1.0 10
343.2 0.9 9
344.2 1.0 10
345.3 1.7 17
346.2 0.9 9
353.2 0.5 5
354.2 0.7 7
355.2 10.1 101
356.2 4.1 41
357.2 17.7 177
358.3 5.3 53
359.3 10.6 106
360.3 3.2 32
361.3 0.6 6
362.2 0.4 4
368.3 0.7 7
369.3 1.2 12
370.3 35.1 351
371.3 11.2 112
372.3 2.2 22
373.3 6.9 69
374.3 2.0 20
375.3 0.6 6
384.3 0.4 4
386.3 3.7 37
387.3 1.4 14
388.3 25.0 250
389.3 7.4 74
390.3 1.3 13
391.3 0.5 5
402.3 0.7 7
404.3 9.2 92
405.2 2.7 27
406.3 0.6 6
//
